Category: Simulation

Marco S. Nobile, Associate Professor with the Ca' Foscari University of Venice, Italy

New paper on PLOS Computational Biology

GPUs are basically multi-core co-processors performing vectorial computation applying the so-called SIMD paradigm, i.e., the very same computation (implemented as a kernel) is performed across different data. The computation can be, for instance, a biochemical simulation. In this case, the simulation is defined coarse-grained and it is the case of cupSODA or cuTauLeaping. However, the …

New paper on Scientific Reports

Self-assembling peptides can be useful for clinical applications, for instance as scaffolds based on beta-sheets motifs. The dynamic evolution and self-assemly of peptide systems can be investigated in silico by using molecular dynamics. In particular, coarse-grained simulation exploiting MARTINI force fields can strongly reduce the overall running time and still provide useful information. In a …